dimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate

C17H14O4S — CID 141473648

IUPACdimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate
SMILESC#CCC(CC#CC#Cc1cccs1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H14O4S/c1-4-11-17(15(18)20-2,16(19)21-3)12-7-5-6-9-14-10-8-13-22-14/h1,8,10,13H,11-12H2,2-3H3
InChIKeyXTYSZHDRMZJEGS-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.85
Rot. Bonds4

About dimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate

dimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate (PubChem CID 141473648) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is dimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate
PubChem CID141473648
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Namedimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate
SMILESC#CCC(CC#CC#Cc1cccs1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H14O4S/c1-4-11-17(15(18)20-2,16(19)21-3)12-7-5-6-9-14-10-8-13-22-14/h1,8,10,13H,11-12H2,2-3H3
InChIKeyXTYSZHDRMZJEGS-UHFFFAOYSA-N
XLogP1.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(E)-3-thiophen-2-ylprop-2-enyl]-2-(trifluoromethyl)propanedioate
CID 102224740
3-(1-Methoxy-3-thiophen-2-ylprop-2-ynyl)-3-methylpentane-2,4-dione
CID 101965392
dimethyl 2-[(Z)-1-thiophen-2-ylprop-1-en-2-yl]propanedioate
CID 122376543
diethyl 2-methyl-2-[(E)-2-thiophen-2-ylethenyl]propanedioate
CID 138972042
Dimethyl 2-(2-phenylsulfanylethyl)-2-prop-2-ynylpropanedioate
CID 102072636
Dimethyl 2-methyl-2-thiophen-2-ylpropanedioate
CID 54228734
Methyl 6-hydroxy-2-methyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)octa-4,7-diynoate
CID 134309956
Methyl 6-hydroxy-2-methyl-2-(3-thiophen-2-ylprop-2-ynyl)octa-4,7-diynoate
CID 134309974
Dimethyl 2-(4-hydroxy-4-thiophen-2-ylhexa-2,5-diynyl)-2-prop-2-ynylpropanedioate
CID 134313569
Dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(3-thiophen-2-ylprop-2-ynyl)propanedioate
CID 134313584
Dimethyl 2-(4-hydroxyhexa-2,5-diynyl)-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate
CID 134313607
3,3-Dimethyl-5-thiophen-2-ylpent-4-ynoic acid
CID 175363456

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate?
The IUPAC name of dimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate (CID 141473648) is dimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate.
What is the SMILES notation for dimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate?
The canonical SMILES for dimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate is C#CCC(CC#CC#Cc1cccs1)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate?
The InChIKey is XTYSZHDRMZJEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4S/c1-4-11-17(15(18)20-2,16(19)21-3)12-7-5-6-9-14-10-8-13-22-14/h1,8,10,13H,11-12H2,2-3H3.
What are the key properties of dimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate?
dimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate has a molecular weight of 314.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-prop-2-ynyl-2-(5-thiophen-2-ylpenta-2,4-diynyl)propanedioate is sourced from PubChem (CID 141473648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).